Molecule

ID:114917

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄
Molecular Mass
148.16522
Exact Mass
148.07489628
Charge
0
InChI
InChI=1S/C7H8N4/c1-4-2-3-5-6(8)10-11-7(5)9-4/h2-3H,1H3,(H3,8,9,10,11)
InChIKey
ICQJGRLWSLEFFW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c([nH]1)nnc2N
Isomeric Smiles
c12c(nnc1N)[nH]c(cc2)C
Calculated Properties
JChem
Acid pKa
8.34001
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.20656995
LogD (pH = 7.4)
0.16598573
Log P
0.20712039
Molar Refractivity
44.9671
Polarizability
15.977357
Polar Surface Area
67.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation